1-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-C-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)carbonimidoyl]-3-ethylurea

C21H27N7O2 — CID 137316056

IUPAC1-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-C-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)carbonimidoyl]-3-ethylurea
SMILESCCNC(=O)N/C(=N/c1nc(C)cc(C)n1)N1CC2CC(C1)c1cccc(=O)n1C2
InChIInChI=1S/C21H27N7O2/c1-4-22-21(30)26-20(25-19-23-13(2)8-14(3)24-19)27-10-15-9-16(12-27)17-6-5-7-18(29)28(17)11-15/h5-8,15-16H,4,9-12H2,1-3H3,(H2,22,23,24,25,26,30)
InChIKeyTXAQMJXJKDPGFB-UHFFFAOYSA-N
MW409.49 g/mol
LogP1.68
Rot. Bonds2

About 1-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-C-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)carbonimidoyl]-3-ethylurea

1-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-C-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)carbonimidoyl]-3-ethylurea (PubChem CID 137316056) has the molecular formula C21H27N7O2 and a molecular weight of 409.49 g/mol. Its IUPAC name is 1-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-C-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)carbonimidoyl]-3-ethylurea.

Molecular Properties

Compound Name1-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-C-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)carbonimidoyl]-3-ethylurea
PubChem CID137316056
Molecular FormulaC21H27N7O2
Molecular Weight409.49 g/mol
Exact Mass409.22
IUPAC Name1-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-C-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)carbonimidoyl]-3-ethylurea
SMILESCCNC(=O)N/C(=N/c1nc(C)cc(C)n1)N1CC2CC(C1)c1cccc(=O)n1C2
InChIInChI=1S/C21H27N7O2/c1-4-22-21(30)26-20(25-19-23-13(2)8-14(3)24-19)27-10-15-9-16(12-27)17-6-5-7-18(29)28(17)11-15/h5-8,15-16H,4,9-12H2,1-3H3,(H2,22,23,24,25,26,30)
InChIKeyTXAQMJXJKDPGFB-UHFFFAOYSA-N
XLogP1.68
TPSA104.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 1-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-C-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)carbonimidoyl]-3-ethylurea with MolForge

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Related Compounds

(1R,9S)-N'-(4,6-dimethylpyrimidin-2-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboximidamide
CID 99638384
ethyl (1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxylate
CID 162954329
N'-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboximidamide
CID 154778523
(1S,9R)-11-[2-[(4,6-dimethylpyrimidin-2-yl)amino]-4-methylsulfanylbutanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 91638703
(1R,9R)-N-methyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
CID 40542666
(1R,9S)-N-methyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
CID 163034267
11-(3,4-dimethylbenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 121084357
(1S,9R)-11-(3-aminopropanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 907523
(1R,9S)-11-(3-aminopropanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 40650581
(1R,9R)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide
CID 40937753
2-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino]acetic acid
CID 907172
(1S,9R)-6-oxo-N-[6-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino]hexyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
CID 71618839

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-C-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)carbonimidoyl]-3-ethylurea?
The IUPAC name of 1-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-C-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)carbonimidoyl]-3-ethylurea (CID 137316056) is 1-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-C-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)carbonimidoyl]-3-ethylurea.
What is the SMILES notation for 1-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-C-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)carbonimidoyl]-3-ethylurea?
The canonical SMILES for 1-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-C-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)carbonimidoyl]-3-ethylurea is CCNC(=O)N/C(=N/c1nc(C)cc(C)n1)N1CC2CC(C1)c1cccc(=O)n1C2.
What is the InChIKey of 1-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-C-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)carbonimidoyl]-3-ethylurea?
The InChIKey is TXAQMJXJKDPGFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N7O2/c1-4-22-21(30)26-20(25-19-23-13(2)8-14(3)24-19)27-10-15-9-16(12-27)17-6-5-7-18(29)28(17)11-15/h5-8,15-16H,4,9-12H2,1-3H3,(H2,22,23,24,25,26,30).
What are the key properties of 1-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-C-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)carbonimidoyl]-3-ethylurea?
1-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-C-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)carbonimidoyl]-3-ethylurea has a molecular weight of 409.49 g/mol, XLogP of 1.68, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-C-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)carbonimidoyl]-3-ethylurea is sourced from PubChem (CID 137316056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).